4-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)-N-(4-(p-tolylcarbamoyl)phenyl)piperazine-1-carboxamide

ID: ALA5174780

Chembl Id: CHEMBL5174780

PubChem CID: 168278040

Max Phase: Preclinical

Molecular Formula: C35H31FN6O4

Molecular Weight: 618.67

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1

Standard InChI:  InChI=1S/C35H31FN6O4/c1-22-6-11-25(12-7-22)37-32(43)24-9-13-26(14-10-24)38-35(46)42-18-16-41(17-19-42)34(45)29-20-23(8-15-30(29)36)21-31-27-4-2-3-5-28(27)33(44)40-39-31/h2-15,20H,16-19,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)

Standard InChI Key:  PBOOUBWKFXDCRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174780

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.67

Molecular Weight (Monoisotopic): 618.2391

AlogP: 5.20

#Rotatable Bonds: 6

Polar Surface Area: 127.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: -1.60

References

1. Xu Y, Wu H, Huang L, Zhai B, Li X, Xu S, Wu X, Zhu Q, Xu Q..  (2022)  Rational design, synthesis and biological evaluation of dual PARP-1/2 and TNKS1/2 inhibitors for cancer therapy.,  237  [PMID:35504210] [10.1016/j.ejmech.2022.114417]

Source

Source(1):

• Scientific Literature